3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[4-(1H-imidazol-1-yl)phenyl]urea

• ChemBase编号: 449429
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H21N7O/c1-2-25-17(20-11-21-25)16(13-3-4-13)23-18(26)22-14-5-7-15(8-6-14)24-10-9-19-12-24/h5-13,16H,2-4H2,1H3,(H2,22,23,26)
• InChIKey: IGZVNXIIQSRGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[4-(1H-imidazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(imidazol-1-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N'-[4-(1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.802341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2771986
• LogD (pH = 7.4): 1.720024
• Log P: 1.7525727
• 摩尔折射率: 120.8958 cm^3
• 极化性: 37.34995 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6